Effects of paraffin, fatty acid and long alkyl chain phenol on the solidification of n-hexadecane under harsh subcooling condition: A molecular dynamics simulation study

GCQ da Silva and FG Oliveira and WF de Souza and MCK de Oliveira and PM Esteves and BAC Horta, FUEL, 285, 119029 (2021).

DOI: 10.1016/j.fuel.2020.119029

Information about the solidification of n-alkanes at low temperature is of great value to understand relevant phenomena that impose severe technological problems in the oil industry. In order to better understand the roles of different compounds on the structuration of n-alkanes, several molecular dynamics simulations were performed at strong subcooling condition. The analyzed systems consisted of pure n-hexadecane, pure n-triacontane and their equimolar mixtures, as well as the mixture of n-hexadecane with a fatty acid or with a long alkyl chain phenol. The occurenceof different patterns of molecular organization were observed along the formation of solid-like structures of n-alkanes. The presence of both the fatty acid and the phenol limit the fraction of alkane molecules in solid nuclei in, approximately, 10 and 40 %, respectively, when compared to a system composed only of hexadecane. Moreover, the systems containing alkanes and fatty acids organized themselves in closely packed solid nuclei, whilst the presence of the phenol led to smaller and sparser nuclei. In systems containing organic acids or phenols, cluster analysis revealed different and complex interaction network, connecting the small solid-like nuclei.

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